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2735-61-7

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Basic Information
CAS No.: 2735-61-7
Name: (1-Methyl-1H-benzoimidazol-2-yl)-acetic acid ethyl ester
Article Data: 5
Molecular Structure:
Molecular Structure of 2735-61-7 ((1-Methyl-1H-benzoimidazol-2-yl)-acetic acid ethyl ester)
Formula: C12H14N2O2
Molecular Weight: 218.25
Synonyms: 2-Benzimidazoleaceticacid, 1-methyl-, ethyl ester (7CI,8CI);2-Ethoxycarbonylmethyl-1-methylbenzimidazole;Ethyl(1-methylbenzimidazol-2-yl)acetate;Ethyl 2-(1-methyl-2-benzimidazolyl)acetate;Ethyl 2-(1-methylbenzimidazol-2-yl)acetate;
Density: 1.17 g/cm3
Boiling Point: 373.7 °C at 760 mmHg
Flash Point: 179.8 °C
PSA: 44.12000
LogP: 1.67890
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Specification

The (1-Methyl-1H-benzoimidazol-2-yl)acetic acid ethyl ester, with the CAS registry number 2735-61-7, has the molecular formula C12H14N2O2, besides, its molecular weight is 218.25. Its systematic name is called ethyl (1-methyl-1H-benzimidazol-2-yl)acetate.

Physical properties of (1-Methyl-1H-benzoimidazol-2-yl)acetic acid ethyl ester: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 29.06; (6)ACD/BCF (pH 7.4): 56.98; (7)ACD/KOC (pH 5.5): 319.51; (8)ACD/KOC (pH 7.4): 626.35; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 61.62 cm3; (14)Molar Volume: 186.3 cm3; (15)Surface Tension: 41.1 dyne/cm; (16)Density: 1.17 g/cm3; (17)Flash Point: 179.8 °C; (18)Enthalpy of Vaporization: 62.1 kJ/mol; (19)Boiling Point: 373.7 °C at 760 mmHg; (20)Vapour Pressure: 8.79E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)Cc2nc1ccccc1n2C
(2)InChI: InChI=1/C12H14N2O2/c1-3-16-12(15)8-11-13-9-6-4-5-7-10(9)14(11)2/h4-7H,3,8H2,1-2H3
(3)InChIKey: LFYJEKQLJRNBQG-UHFFFAOYAT